4-chloro-N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1-methylpyrazole-5-carboxamide

C16H20ClN5O2 — CID 1225323

IUPAC4-chloro-N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1-methylpyrazole-5-carboxamide
SMILESCCN(CC)c1ccc(C=NNC(=O)c2c(Cl)cnn2C)c(O)c1
InChIInChI=1S/C16H20ClN5O2/c1-4-22(5-2)12-7-6-11(14(23)8-12)9-18-20-16(24)15-13(17)10-19-21(15)3/h6-10,23H,4-5H2,1-3H3,(H,20,24)
InChIKeyBZZSTOOUGYCWTP-UHFFFAOYSA-N
MW349.82 g/mol
LogP2.39
Rot. Bonds6

About 4-chloro-N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1-methylpyrazole-5-carboxamide

4-chloro-N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1-methylpyrazole-5-carboxamide (PubChem CID 1225323) has the molecular formula C16H20ClN5O2 and a molecular weight of 349.82 g/mol. Its IUPAC name is 4-chloro-N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1-methylpyrazole-5-carboxamide
PubChem CID1225323
Molecular FormulaC16H20ClN5O2
Molecular Weight349.82 g/mol
Exact Mass349.13
IUPAC Name4-chloro-N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1-methylpyrazole-5-carboxamide
SMILESCCN(CC)c1ccc(C=NNC(=O)c2c(Cl)cnn2C)c(O)c1
InChIInChI=1S/C16H20ClN5O2/c1-4-22(5-2)12-7-6-11(14(23)8-12)9-18-20-16(24)15-13(17)10-19-21(15)3/h6-10,23H,4-5H2,1-3H3,(H,20,24)
InChIKeyBZZSTOOUGYCWTP-UHFFFAOYSA-N
XLogP2.39
TPSA82.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 4-chloro-N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1-methylpyrazole-5-carboxamide (CID 1225323) is 4-chloro-N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1-methylpyrazole-5-carboxamide is CCN(CC)c1ccc(C=NNC(=O)c2c(Cl)cnn2C)c(O)c1.
What is the InChIKey of 4-chloro-N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1-methylpyrazole-5-carboxamide?
The InChIKey is BZZSTOOUGYCWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN5O2/c1-4-22(5-2)12-7-6-11(14(23)8-12)9-18-20-16(24)15-13(17)10-19-21(15)3/h6-10,23H,4-5H2,1-3H3,(H,20,24).
What are the key properties of 4-chloro-N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1-methylpyrazole-5-carboxamide?
4-chloro-N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1-methylpyrazole-5-carboxamide has a molecular weight of 349.82 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 1225323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).